Molecular Structure Laboratory/Idealized Geometry Database/dioxane

Dioxane



Symmetry: C2h
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: March 10, 2014
Contributor: Ilia A. Guzei

FRAG command for the INS file, idealized molecular geometry presented with and without H atoms

FRAG 17
O1 8 -0.019137 -0.029588 0.011353
C2 6 0.006251 0.003805 1.435238
C3 6 1.443149 0.000570 1.945240
O4 8 2.145171 -1.138002 1.455314
C5 6 2.119784 -1.171395 0.031428
C6 6 0.682885 -1.168160 -0.478573
H7 1 -0.530996 -0.867099 1.845362
H8 1 -0.518457 0.915012 1.739097
H9 1 1.474122 -0.055464 3.037873
H10 1 1.948929 0.925976 1.624118
H11 1 2.644491 -2.082602 -0.272431
H12 1 2.657030 -0.300491 -0.378695
H13 1 0.177105 -2.093567 -0.157451
H14 1 0.651912 -1.112127 -1.571206
FEND

FRAG 17
O1 8 -0.019137 -0.029588 0.011353
C2 6 0.006251 0.003805 1.435238
C3 6 1.443149 0.000570 1.945240
O4 8 2.145171 -1.138002 1.455314
C5 6 2.119784 -1.171395 0.031428
C6 6 0.682885 -1.168160 -0.478573
FEND

Template for the molecule to be idealized (replace the coordinates as necessary)

AFIX 176
O1 4 -0.01914 -0.02959 0.01135 11.00000 0.05
C2 1 0.00625 0.00380 1.43524 11.00000 0.05
C3 1 1.44315 0.00057 1.94524 11.00000 0.05
O4 4 0.00000 0.00000 0.00000 11.00000 0.05
C5 1 0.00000 0.00000 0.00000 11.00000 0.05
C6 1 0.00000 0.00000 0.00000 11.00000 0.05
H7 2 0.00000 0.00000 0.00000 11.00000 -1.50
H8 2 0.00000 0.00000 0.00000 11.00000 -1.50
H9 2 0.00000 0.00000 0.00000 11.00000 -1.50
H10 2 0.00000 0.00000 0.00000 11.00000 -1.50
H11 2 0.00000 0.00000 0.00000 11.00000 -1.50
H12 2 0.00000 0.00000 0.00000 11.00000 -1.50
H13 2 0.00000 0.00000 0.00000 11.00000 -1.50
H14 2 0.00000 0.00000 0.00000 11.00000 -1.50
AFIX 0

AFIX 176
O1 4 -0.01914 -0.02959 0.01135 11.00000 0.05
C2 1 0.00625 0.00380 1.43524 11.00000 0.05
C3 1 1.44315 0.00057 1.94524 11.00000 0.05
O4 4 0.00000 0.00000 0.00000 11.00000 0.05
C5 1 0.00000 0.00000 0.00000 11.00000 0.05
C6 1 0.00000 0.00000 0.00000 11.00000 0.05
AFIX 0

Alternative representation of the geometry with restraints

O1 C2 1.4245
O1 C3 2.4247
O1 O4 2.8280
O1 C5 2.4247
O1 C6 1.4245
O1 H7 2.0801
O1 H8 2.0314
O1 H10 2.7180
O1 H12 2.7180
O1 H13 2.0801
O1 H14 2.0314
C2 C3 1.5247
C2 O4 2.4247
C2 C5 2.7962
C2 C6 2.3439
C2 H7 1.1024
C2 H8 1.0945
C2 H9 2.1741
C2 H10 2.1587
C2 H13 2.6391
C3 O4 1.4245
C3 C5 2.3439
C3 C6 2.7962
C3 H7 2.1587
C3 H8 2.1741
C3 H9 1.0945
C3 H10 1.1024
C3 H12 2.6391
O4 C5 1.4245
O4 C6 2.4247
O4 H7 2.7180
O4 H9 2.0314
O4 H10 2.0801
O4 H11 2.0314
O4 H12 2.0801
O4 H13 2.7180
C5 C6 1.5247
C5 H10 2.6391
C5 H11 1.0945
C5 H12 1.1024
C5 H13 2.1587
C5 H14 2.1741
C6 H7 2.6391
C6 H11 2.1741
C6 H12 2.1587
C6 H13 1.1024
C6 H14 1.0945
H7 H8 1.7853
H7 H9 2.4701
H7 H13 2.4529
H8 H9 2.5689
H8 H10 2.4701
H9 H10 1.7853
H10 H12 2.4529
H11 H12 1.7853
H11 H13 2.4701
H11 H14 2.5689
H12 H14 2.4701
H13 H14 1.7853

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